Details of the Drug

General Information of Drug (ID: DML3HEM)

Drug Name
Dicarboxylate
Synonyms
1,3-Propanedioic acid; 9KX7ZMG0MK; AI3-15375; BRN 1751370; CHEBI:30794; Carboxyacetic acid; DICARBOXYLIC ACID C3; Dicarboxylate; Dicarboxylic acid; Dicarboxymethane; EINECS 205-503-0; Kyselina malonova; Kyselina malonova [Czech]; METAHNEDICARBOXYLIC ACID; MFCD00002707; Malonic acid; Malonic acid, 99%; Methanedicarbonic acid; Methanedicarboxylic acid; NSC 8124; NSC8124; OFOBLEOULBTSOW-UHFFFAOYSA-N; PROPANEDIOLIC ACID; Thallium malonate; UNII-9KX7ZMG0MK; USAF EK-695; alpha,omega-Dicarboxylic acid; malonic acid; propanedioic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 104.061
Logarithm of the Partition Coefficient (xlogp) -0.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C3H4O4
IUPAC Name
propanedioic acid
Canonical SMILES
C(C(=O)O)C(=O)O
InChI
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
InChIKey
OFOBLEOULBTSOW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
867
ChEBI ID
CHEBI:30794
CAS Number
141-82-2
DrugBank ID
DB02175
VARIDT ID
DR01245

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Sodium/dicarboxylate cotransporter 1 (SLC13A2) DTUO05P S13A2_HUMAN Substrate [1]
Sodium/dicarboxylate cotransporter 3 (SLC13A3) DTKXTPW S13A3_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PPARGC1A) OTHCDQ22 PRGC1_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Evidence for epistatic interaction between VDR and SLC13A2 genes in the pathogenesis of hypocitraturia in recurrent calcium oxalate stone formers. J Nephrol. 2017 Jun;30(3):411-418.
2 SLC13A3 variants cause acute reversible leukoencephalopathy and -ketoglutarate accumulation. Ann Neurol. 2019 Mar;85(3):385-395.
3 A cardiac-specific robotized cellular assay identified families of human ligands as inducers of PGC-1 expression and mitochondrial biogenesis. PLoS One. 2012;7(10):e46753. doi: 10.1371/journal.pone.0046753. Epub 2012 Oct 3.